(4R,11R,17S)-4-benzyl-17-methyl-13-(5-methyl-1,2-oxazole-3-carbonyl)-11-phenyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione

C33H31N7O5S2 — CID 162630655

IUPAC(4R,11R,17S)-4-benzyl-17-methyl-13-(5-methyl-1,2-oxazole-3-carbonyl)-11-phenyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
SMILESCc1cc(C(=O)N2CC(=O)N[C@@H](C)c3nc(cs3)C(=O)N[C@H](Cc3ccccc3)c3nc(cs3)C(=O)N[C@H](c3ccccc3)C2)no1
InChIInChI=1S/C33H31N7O5S2/c1-19-13-24(39-45-19)33(44)40-15-25(22-11-7-4-8-12-22)36-30(43)27-18-47-32(38-27)23(14-21-9-5-3-6-10-21)35-29(42)26-17-46-31(37-26)20(2)34-28(41)16-40/h3-13,17-18,20,23,25H,14-16H2,1-2H3,(H,34,41)(H,35,42)(H,36,43)/t20-,23+,25-/m0/s1
InChIKeyZAOAEFWSECABAC-ZWSUVBHBSA-N
MW669.79 g/mol
LogP4.41
Rot. Bonds4

About (4R,11R,17S)-4-benzyl-17-methyl-13-(5-methyl-1,2-oxazole-3-carbonyl)-11-phenyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione

(4R,11R,17S)-4-benzyl-17-methyl-13-(5-methyl-1,2-oxazole-3-carbonyl)-11-phenyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione (PubChem CID 162630655) has the molecular formula C33H31N7O5S2 and a molecular weight of 669.79 g/mol. Its IUPAC name is (4R,11R,17S)-4-benzyl-17-methyl-13-(5-methyl-1,2-oxazole-3-carbonyl)-11-phenyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione.

Molecular Properties

Compound Name(4R,11R,17S)-4-benzyl-17-methyl-13-(5-methyl-1,2-oxazole-3-carbonyl)-11-phenyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
PubChem CID162630655
Molecular FormulaC33H31N7O5S2
Molecular Weight669.79 g/mol
Exact Mass669.18
IUPAC Name(4R,11R,17S)-4-benzyl-17-methyl-13-(5-methyl-1,2-oxazole-3-carbonyl)-11-phenyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
SMILESCc1cc(C(=O)N2CC(=O)N[C@@H](C)c3nc(cs3)C(=O)N[C@H](Cc3ccccc3)c3nc(cs3)C(=O)N[C@H](c3ccccc3)C2)no1
InChIInChI=1S/C33H31N7O5S2/c1-19-13-24(39-45-19)33(44)40-15-25(22-11-7-4-8-12-22)36-30(43)27-18-47-32(38-27)23(14-21-9-5-3-6-10-21)35-29(42)26-17-46-31(37-26)20(2)34-28(41)16-40/h3-13,17-18,20,23,25H,14-16H2,1-2H3,(H,34,41)(H,35,42)(H,36,43)/t20-,23+,25-/m0/s1
InChIKeyZAOAEFWSECABAC-ZWSUVBHBSA-N
XLogP4.41
TPSA159.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.79
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (4R,11R,17S)-4-benzyl-17-methyl-13-(5-methyl-1,2-oxazole-3-carbonyl)-11-phenyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,11R,17S)-4-benzyl-17-methyl-11-phenyl-13-(3-pyrazin-2-ylpropanoyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 162632616
(3S,6R,9S,12S,18R)-12-benzyl-3,9,10-trimethyl-16-(5-methyl-1,2-oxazole-3-carbonyl)-18-phenyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 135102643
(4R,11R,18R)-4,11,18-tribenzyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
CID 101004722
(4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(2-phenyl-1,3-thiazole-4-carbonyl)-17-propan-2-yl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 162633456
(4S,7S,10R,19S)-19-benzyl-15-(2,5-dimethylfuran-3-carbonyl)-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
CID 135115408
(4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-[(E)-3-phenylprop-2-enoyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 163305926
(4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(2-methylpropanoyl)-17-propan-2-yl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 165421324
(4S,18S)-14-acetyl-18-benzyl-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione
CID 138386463
(4S,7R,8S,11S,18S)-4-benzyl-7,11,18-trimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione
CID 10256715
(4S,17S)-4-benzyl-17-propan-2-yl-13-(pyrazine-2-carbonyl)-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 138383490
(4S,17S)-17-benzyl-13-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(2-methylpropyl)-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 137340608
(4R,11R,17R)-17-benzyl-13-[2-(1H-indol-3-yl)acetyl]-4-methyl-11-(2-methylpropyl)-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 164688659

Frequently Asked Questions

What is the IUPAC name of (4R,11R,17S)-4-benzyl-17-methyl-13-(5-methyl-1,2-oxazole-3-carbonyl)-11-phenyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?
The IUPAC name of (4R,11R,17S)-4-benzyl-17-methyl-13-(5-methyl-1,2-oxazole-3-carbonyl)-11-phenyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione (CID 162630655) is (4R,11R,17S)-4-benzyl-17-methyl-13-(5-methyl-1,2-oxazole-3-carbonyl)-11-phenyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione.
What is the SMILES notation for (4R,11R,17S)-4-benzyl-17-methyl-13-(5-methyl-1,2-oxazole-3-carbonyl)-11-phenyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?
The canonical SMILES for (4R,11R,17S)-4-benzyl-17-methyl-13-(5-methyl-1,2-oxazole-3-carbonyl)-11-phenyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione is Cc1cc(C(=O)N2CC(=O)N[C@@H](C)c3nc(cs3)C(=O)N[C@H](Cc3ccccc3)c3nc(cs3)C(=O)N[C@H](c3ccccc3)C2)no1.
What is the InChIKey of (4R,11R,17S)-4-benzyl-17-methyl-13-(5-methyl-1,2-oxazole-3-carbonyl)-11-phenyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?
The InChIKey is ZAOAEFWSECABAC-ZWSUVBHBSA-N. The full InChI is InChI=1S/C33H31N7O5S2/c1-19-13-24(39-45-19)33(44)40-15-25(22-11-7-4-8-12-22)36-30(43)27-18-47-32(38-27)23(14-21-9-5-3-6-10-21)35-29(42)26-17-46-31(37-26)20(2)34-28(41)16-40/h3-13,17-18,20,23,25H,14-16H2,1-2H3,(H,34,41)(H,35,42)(H,36,43)/t20-,23+,25-/m0/s1.
What are the key properties of (4R,11R,17S)-4-benzyl-17-methyl-13-(5-methyl-1,2-oxazole-3-carbonyl)-11-phenyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?
(4R,11R,17S)-4-benzyl-17-methyl-13-(5-methyl-1,2-oxazole-3-carbonyl)-11-phenyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione has a molecular weight of 669.79 g/mol, XLogP of 4.41, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,11R,17S)-4-benzyl-17-methyl-13-(5-methyl-1,2-oxazole-3-carbonyl)-11-phenyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione is sourced from PubChem (CID 162630655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).